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Anticancer agent 127

E3L059544

Internal ID: BDB059544

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB059544/BDB059544.sdf

Basic Properties

Compound ID

E3L059544

Internal ID

BDB059544

Molecular formula

C26H37FN4O6S

Molecular weight

552.669000

Exact mass

552.241784

XLogP

2.0472

TPSA

133.9100

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 9.00000000 nM
18 activity record(s) imported

InChIKey

YVERFLKIJOIKPE-HXGJMTJLSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21)C1CCCCC1

Aliases

BDBM50530582 (preferred) Anticancer agent 127 (source_name) BDBM50530582 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50530582	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50530582	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50530582	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50530582	Open	-	10.1021/acs.jmedchem.9b01108; 10.1021/acs.jmedchem.3c00467 PMID: 31550155; 37262387
PubChem	CID155561157	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(OS(=O)(=O)F)cccc21)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059544/BDB059544.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059544/BDB059544.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059544/BDB059544.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059544/BDB059544.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059544/BDB059544.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50530582	IC50	21 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50530582	IC50	14 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50530582	IC50	25 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50530582	IC50	14 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50530582	IC50	21 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50530582	IC50	28 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50530582	IC50	9 nM	Very high	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50530582	IC50	9 nM	Very high	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50530582	IC50	38 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50530582	IC50	12 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50530582	IC50	43 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50530582	IC50	12 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1